! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "WATER"
end
*xyz 0 1
S   -1.5265005296  -1.5093886103   0.0373567047
O   -0.5028894548  -0.7621004055  -1.0073789290
O   -1.0808766764  -1.2178813362   1.3780584308
O   -1.5290762000  -2.8664090234  -0.4534280473
N    1.9260570270   2.2614600194   0.1334007174
N   -0.2299597789   1.3235846774  -0.1141786055
N   -3.0069795308  -0.8849405471  -0.2028507751
N    0.0687446116   3.4100377260   0.8107099955
C    2.2897051945  -1.2445149594  -1.2408264401
C    2.2207669952  -2.4048856510  -0.2417724478
C    1.7003576190   0.0423079252  -0.7350725432
C    2.8238082527  -2.1030408205   1.1223687982
C    2.4681359231   1.1542929454  -0.3492840788
C    0.3405891359   0.2418594941  -0.5791271853
C    2.6417321051  -3.2555085862   2.0981826055
C    0.5943996248   2.3049322959   0.2535458442
C    3.9584063480   1.1385899418  -0.4663623776
C   -1.3468012907   3.7015730562   0.8576728019
C   -3.5933670509  -1.0944751292  -1.5264767450
C   -3.3100226012   0.4283208003   0.3614743440
C   -1.9312196728   4.1688685178  -0.4646433562
H    3.3323380370  -1.0773635312  -1.5127865260
H    1.7918024638  -1.5452379471  -2.1653572861
H    2.7368437254  -3.2608731614  -0.6850631021
H    1.1855340243  -2.7254373694  -0.1116654295
H    3.8888086946  -1.8763182599   1.0128085644
H    2.3595254557  -1.2055634249   1.5412160871
H    3.0934931584  -4.1752826058   1.7217020257
H    3.0961007174  -3.0376716812   3.0654017753
H    1.5825230919  -3.4570128613   2.2714482443
H    4.2725974650   1.0152700421  -1.5039727886
H    4.3924168434   0.3119716013   0.0971992660
H    4.3807392863   2.0671537548  -0.0909465244
H    0.7067248047   4.1762965863   0.9492320349
H   -1.8786599590   2.8210690249   1.2158987884
H   -1.4854031144   4.4723330008   1.6146024899
H   -3.4479928545  -2.1142813422  -1.8682103431
H   -3.1932261559  -0.4013916656  -2.2684905297
H   -4.6640201270  -0.9262485475  -1.4389568812
H   -2.8973513046   0.5318734935   1.3592003387
H   -2.9456167865   1.2388724483  -0.2686989827
H   -4.3924450478   0.5004674596   0.4397132703
H   -1.4482351625   5.0849532931  -0.8066549051
H   -2.9959815836   4.3762234604  -0.3509373330
H   -1.8193247374   3.4144369134  -1.2434730986
*